USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 425 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 38 THR OG1 : rot 150:sc= -0.88 USER MOD Set 1.2: A 40 GLN : amide:sc= -0.809 K(o=-1.7,f=-4.1) USER MOD Set 2.1: A 31 ASN : amide:sc= -15.7! C(o=-17!,f=-23!) USER MOD Set 2.2: A 36 THR OG1 : rot 180:sc= -0.903 USER MOD Set 3.1: A 32 HIS : no HE2:sc= -1.81 K(o=-3.7,f=-13!) USER MOD Set 3.2: A 35 GLN : amide:sc= -0.448 X(o=-3.7,f=-3.4) USER MOD Set 3.3: P 57 TYR OH : rot 80:sc= -1.41 USER MOD Single : A 19 MET CE :methyl 140:sc= -3.94! (180deg=-8.51!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -19:sc= -1.87! USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -4.21! C(o=-4.2!,f=-6.8!) USER MOD Single : A 28 TYR OH : rot 15:sc= -2! USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 34:sc= 0.339 USER MOD Single : A 44 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.218) USER MOD Single : A 46 MET CE :methyl -118:sc= -0.109 (180deg=-0.659) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 50 MET CE :methyl 173:sc= 0 (180deg=-0.0143) USER MOD Single : P 52 THR OG1 : rot 180:sc= 0 USER MOD Single : P 58 THR OG1 : rot -128:sc= 0.341! USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 5 -9.405 10.527 2.552 1.00 0.00 N ATOM 2 CA PHE A 5 -7.934 10.568 2.316 1.00 0.00 C ATOM 3 C PHE A 5 -7.219 9.603 3.265 1.00 0.00 C ATOM 4 O PHE A 5 -7.737 9.241 4.303 1.00 0.00 O ATOM 5 CB PHE A 5 -7.525 12.011 2.612 1.00 0.00 C ATOM 6 CG PHE A 5 -6.260 12.342 1.854 1.00 0.00 C ATOM 7 CD1 PHE A 5 -5.018 11.936 2.356 1.00 0.00 C ATOM 8 CD2 PHE A 5 -6.331 13.052 0.650 1.00 0.00 C ATOM 9 CE1 PHE A 5 -3.846 12.241 1.654 1.00 0.00 C ATOM 10 CE2 PHE A 5 -5.159 13.358 -0.052 1.00 0.00 C ATOM 11 CZ PHE A 5 -3.917 12.952 0.449 1.00 0.00 C ATOM 0 HA PHE A 5 -7.671 10.269 1.301 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -8.324 12.693 2.323 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.365 12.143 3.682 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.964 11.388 3.285 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.290 13.364 0.263 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.887 11.928 2.041 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.213 13.907 -0.980 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.013 13.187 -0.093 1.00 0.00 H new ATOM 21 N GLU A 6 -6.033 9.182 2.918 1.00 0.00 N ATOM 22 CA GLU A 6 -5.290 8.240 3.803 1.00 0.00 C ATOM 23 C GLU A 6 -3.854 8.060 3.300 1.00 0.00 C ATOM 24 O GLU A 6 -2.902 8.309 4.011 1.00 0.00 O ATOM 25 CB GLU A 6 -6.059 6.921 3.713 1.00 0.00 C ATOM 26 CG GLU A 6 -5.931 6.164 5.035 1.00 0.00 C ATOM 27 CD GLU A 6 -7.183 6.403 5.884 1.00 0.00 C ATOM 28 OE1 GLU A 6 -8.264 6.099 5.407 1.00 0.00 O ATOM 29 OE2 GLU A 6 -7.038 6.886 6.994 1.00 0.00 O ATOM 0 H GLU A 6 -5.547 9.449 2.062 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.223 8.604 4.828 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.109 7.114 3.493 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.668 6.315 2.896 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.805 5.098 4.845 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.044 6.498 5.573 1.00 0.00 H new ATOM 36 N ILE A 7 -3.692 7.631 2.078 1.00 0.00 N ATOM 37 CA ILE A 7 -2.317 7.435 1.532 1.00 0.00 C ATOM 38 C ILE A 7 -2.028 8.490 0.455 1.00 0.00 C ATOM 39 O ILE A 7 -2.907 8.851 -0.302 1.00 0.00 O ATOM 40 CB ILE A 7 -2.319 6.030 0.921 1.00 0.00 C ATOM 41 CG1 ILE A 7 -2.838 5.017 1.948 1.00 0.00 C ATOM 42 CG2 ILE A 7 -0.895 5.648 0.514 1.00 0.00 C ATOM 43 CD1 ILE A 7 -1.961 5.063 3.201 1.00 0.00 C ATOM 0 H ILE A 7 -4.451 7.408 1.434 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.550 7.538 2.299 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.967 6.023 0.045 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.872 5.244 2.207 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.829 4.014 1.522 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.897 4.648 0.079 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.522 6.362 -0.220 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.250 5.661 1.392 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.331 4.343 3.931 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.933 4.815 2.935 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.993 6.064 3.631 1.00 0.00 H new ATOM 55 N PRO A 8 -0.801 8.955 0.417 1.00 0.00 N ATOM 56 CA PRO A 8 -0.413 9.979 -0.584 1.00 0.00 C ATOM 57 C PRO A 8 -0.351 9.363 -1.986 1.00 0.00 C ATOM 58 O PRO A 8 -0.100 8.186 -2.147 1.00 0.00 O ATOM 59 CB PRO A 8 0.971 10.427 -0.124 1.00 0.00 C ATOM 60 CG PRO A 8 1.508 9.272 0.661 1.00 0.00 C ATOM 61 CD PRO A 8 0.326 8.579 1.286 1.00 0.00 C ATOM 0 HA PRO A 8 -1.122 10.804 -0.647 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.613 10.660 -0.973 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.912 11.327 0.488 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.059 8.589 0.014 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.203 9.616 1.427 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.465 7.498 1.315 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.166 8.908 2.313 1.00 0.00 H new ATOM 69 N ASP A 9 -0.580 10.153 -2.999 1.00 0.00 N ATOM 70 CA ASP A 9 -0.536 9.615 -4.390 1.00 0.00 C ATOM 71 C ASP A 9 0.810 9.941 -5.042 1.00 0.00 C ATOM 72 O ASP A 9 0.906 10.111 -6.241 1.00 0.00 O ATOM 73 CB ASP A 9 -1.673 10.325 -5.125 1.00 0.00 C ATOM 74 CG ASP A 9 -2.184 9.433 -6.258 1.00 0.00 C ATOM 75 OD1 ASP A 9 -2.015 8.228 -6.159 1.00 0.00 O ATOM 76 OD2 ASP A 9 -2.736 9.969 -7.204 1.00 0.00 O ATOM 0 H ASP A 9 -0.796 11.147 -2.925 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.647 8.531 -4.417 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.483 10.551 -4.432 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.323 11.276 -5.526 1.00 0.00 H new ATOM 81 N ASP A 10 1.852 10.030 -4.261 1.00 0.00 N ATOM 82 CA ASP A 10 3.191 10.344 -4.836 1.00 0.00 C ATOM 83 C ASP A 10 4.254 9.422 -4.235 1.00 0.00 C ATOM 84 O ASP A 10 5.286 9.867 -3.772 1.00 0.00 O ATOM 85 CB ASP A 10 3.459 11.798 -4.446 1.00 0.00 C ATOM 86 CG ASP A 10 4.040 12.550 -5.646 1.00 0.00 C ATOM 87 OD1 ASP A 10 4.863 11.974 -6.338 1.00 0.00 O ATOM 88 OD2 ASP A 10 3.652 13.688 -5.852 1.00 0.00 O ATOM 0 H ASP A 10 1.834 9.899 -3.250 1.00 0.00 H new ATOM 0 HA ASP A 10 3.221 10.200 -5.916 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.535 12.274 -4.118 1.00 0.00 H new ATOM 0 HB3 ASP A 10 4.154 11.838 -3.607 1.00 0.00 H new ATOM 93 N VAL A 11 4.010 8.140 -4.237 1.00 0.00 N ATOM 94 CA VAL A 11 5.008 7.188 -3.663 1.00 0.00 C ATOM 95 C VAL A 11 5.460 6.204 -4.752 1.00 0.00 C ATOM 96 O VAL A 11 4.669 5.803 -5.582 1.00 0.00 O ATOM 97 CB VAL A 11 4.278 6.447 -2.529 1.00 0.00 C ATOM 98 CG1 VAL A 11 5.307 5.762 -1.629 1.00 0.00 C ATOM 99 CG2 VAL A 11 3.461 7.431 -1.681 1.00 0.00 C ATOM 0 H VAL A 11 3.164 7.709 -4.610 1.00 0.00 H new ATOM 0 HA VAL A 11 5.897 7.696 -3.289 1.00 0.00 H new ATOM 0 HB VAL A 11 3.607 5.710 -2.970 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.794 5.236 -0.824 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.887 5.050 -2.216 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.975 6.511 -1.204 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.952 6.889 -0.884 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.127 8.176 -1.245 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.723 7.928 -2.311 1.00 0.00 H new ATOM 109 N PRO A 12 6.725 5.855 -4.728 1.00 0.00 N ATOM 110 CA PRO A 12 7.272 4.923 -5.748 1.00 0.00 C ATOM 111 C PRO A 12 6.749 3.495 -5.551 1.00 0.00 C ATOM 112 O PRO A 12 6.949 2.642 -6.392 1.00 0.00 O ATOM 113 CB PRO A 12 8.780 4.985 -5.519 1.00 0.00 C ATOM 114 CG PRO A 12 8.937 5.410 -4.095 1.00 0.00 C ATOM 115 CD PRO A 12 7.755 6.285 -3.769 1.00 0.00 C ATOM 0 HA PRO A 12 6.979 5.200 -6.761 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.246 4.016 -5.695 1.00 0.00 H new ATOM 0 HB3 PRO A 12 9.254 5.695 -6.197 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.970 4.544 -3.434 1.00 0.00 H new ATOM 0 HG3 PRO A 12 9.871 5.954 -3.955 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.426 6.146 -2.739 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.995 7.342 -3.887 1.00 0.00 H new ATOM 123 N LEU A 13 6.073 3.223 -4.459 1.00 0.00 N ATOM 124 CA LEU A 13 5.535 1.838 -4.217 1.00 0.00 C ATOM 125 C LEU A 13 6.691 0.832 -4.126 1.00 0.00 C ATOM 126 O LEU A 13 7.589 0.855 -4.942 1.00 0.00 O ATOM 127 CB LEU A 13 4.660 1.511 -5.436 1.00 0.00 C ATOM 128 CG LEU A 13 3.190 1.419 -5.025 1.00 0.00 C ATOM 129 CD1 LEU A 13 2.361 0.999 -6.240 1.00 0.00 C ATOM 130 CD2 LEU A 13 3.025 0.381 -3.914 1.00 0.00 C ATOM 0 H LEU A 13 5.869 3.898 -3.722 1.00 0.00 H new ATOM 0 HA LEU A 13 4.972 1.784 -3.285 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.784 2.280 -6.198 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.980 0.568 -5.880 1.00 0.00 H new ATOM 0 HG LEU A 13 2.852 2.389 -4.660 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.310 0.930 -5.958 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.476 1.739 -7.032 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.705 0.028 -6.597 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.976 0.320 -3.626 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.360 -0.592 -4.273 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.622 0.674 -3.051 1.00 0.00 H new ATOM 142 N PRO A 14 6.645 -0.033 -3.144 1.00 0.00 N ATOM 143 CA PRO A 14 7.719 -1.036 -2.999 1.00 0.00 C ATOM 144 C PRO A 14 7.446 -2.252 -3.892 1.00 0.00 C ATOM 145 O PRO A 14 6.358 -2.425 -4.406 1.00 0.00 O ATOM 146 CB PRO A 14 7.659 -1.410 -1.526 1.00 0.00 C ATOM 147 CG PRO A 14 6.257 -1.108 -1.086 1.00 0.00 C ATOM 148 CD PRO A 14 5.624 -0.168 -2.090 1.00 0.00 C ATOM 0 HA PRO A 14 8.699 -0.663 -3.297 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.897 -2.464 -1.380 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.383 -0.837 -0.947 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.678 -2.028 -1.013 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.262 -0.655 -0.095 1.00 0.00 H new ATOM 0 HD2 PRO A 14 4.693 -0.574 -2.486 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.385 0.795 -1.640 1.00 0.00 H new ATOM 156 N ALA A 15 8.427 -3.093 -4.084 1.00 0.00 N ATOM 157 CA ALA A 15 8.227 -4.294 -4.948 1.00 0.00 C ATOM 158 C ALA A 15 7.278 -5.285 -4.269 1.00 0.00 C ATOM 159 O ALA A 15 7.172 -5.328 -3.059 1.00 0.00 O ATOM 160 CB ALA A 15 9.619 -4.906 -5.103 1.00 0.00 C ATOM 0 H ALA A 15 9.359 -3.001 -3.680 1.00 0.00 H new ATOM 0 HA ALA A 15 7.783 -4.040 -5.910 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.557 -5.797 -5.728 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.285 -4.181 -5.570 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.009 -5.177 -4.122 1.00 0.00 H new ATOM 166 N GLY A 16 6.581 -6.080 -5.038 1.00 0.00 N ATOM 167 CA GLY A 16 5.638 -7.059 -4.439 1.00 0.00 C ATOM 168 C GLY A 16 4.642 -6.316 -3.561 1.00 0.00 C ATOM 169 O GLY A 16 4.234 -6.793 -2.523 1.00 0.00 O ATOM 0 H GLY A 16 6.627 -6.090 -6.057 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.114 -7.605 -5.223 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.184 -7.795 -3.849 1.00 0.00 H new ATOM 173 N TRP A 17 4.250 -5.146 -3.970 1.00 0.00 N ATOM 174 CA TRP A 17 3.284 -4.369 -3.158 1.00 0.00 C ATOM 175 C TRP A 17 2.352 -3.573 -4.071 1.00 0.00 C ATOM 176 O TRP A 17 2.389 -2.359 -4.116 1.00 0.00 O ATOM 177 CB TRP A 17 4.154 -3.446 -2.307 1.00 0.00 C ATOM 178 CG TRP A 17 4.467 -4.119 -1.008 1.00 0.00 C ATOM 179 CD1 TRP A 17 5.708 -4.405 -0.553 1.00 0.00 C ATOM 180 CD2 TRP A 17 3.542 -4.599 0.006 1.00 0.00 C ATOM 181 NE1 TRP A 17 5.602 -5.013 0.687 1.00 0.00 N ATOM 182 CE2 TRP A 17 4.283 -5.154 1.073 1.00 0.00 C ATOM 183 CE3 TRP A 17 2.143 -4.598 0.099 1.00 0.00 C ATOM 184 CZ2 TRP A 17 3.654 -5.691 2.197 1.00 0.00 C ATOM 185 CZ3 TRP A 17 1.504 -5.136 1.226 1.00 0.00 C ATOM 186 CH2 TRP A 17 2.258 -5.680 2.275 1.00 0.00 C ATOM 0 H TRP A 17 4.558 -4.695 -4.832 1.00 0.00 H new ATOM 0 HA TRP A 17 2.643 -4.999 -2.541 1.00 0.00 H new ATOM 0 HB2 TRP A 17 5.076 -3.206 -2.837 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.636 -2.504 -2.126 1.00 0.00 H new ATOM 0 HD1 TRP A 17 6.631 -4.194 -1.072 1.00 0.00 H new ATOM 0 HE1 TRP A 17 6.399 -5.319 1.246 1.00 0.00 H new ATOM 0 HE3 TRP A 17 1.553 -4.180 -0.703 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 4.241 -6.112 3.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 0.426 -5.131 1.286 1.00 0.00 H new ATOM 0 HH2 TRP A 17 1.761 -6.090 3.142 1.00 0.00 H new ATOM 197 N GLU A 18 1.503 -4.256 -4.786 1.00 0.00 N ATOM 198 CA GLU A 18 0.543 -3.561 -5.691 1.00 0.00 C ATOM 199 C GLU A 18 -0.621 -3.043 -4.876 1.00 0.00 C ATOM 200 O GLU A 18 -0.559 -2.963 -3.668 1.00 0.00 O ATOM 201 CB GLU A 18 0.054 -4.636 -6.662 1.00 0.00 C ATOM 202 CG GLU A 18 -0.149 -4.019 -8.047 1.00 0.00 C ATOM 203 CD GLU A 18 0.459 -4.937 -9.109 1.00 0.00 C ATOM 204 OE1 GLU A 18 1.648 -4.818 -9.355 1.00 0.00 O ATOM 205 OE2 GLU A 18 -0.275 -5.741 -9.658 1.00 0.00 O ATOM 0 H GLU A 18 1.432 -5.273 -4.783 1.00 0.00 H new ATOM 0 HA GLU A 18 0.997 -2.718 -6.212 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.779 -5.448 -6.717 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.881 -5.067 -6.304 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.212 -3.876 -8.241 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.319 -3.035 -8.091 1.00 0.00 H new ATOM 212 N MET A 19 -1.688 -2.714 -5.525 1.00 0.00 N ATOM 213 CA MET A 19 -2.882 -2.232 -4.784 1.00 0.00 C ATOM 214 C MET A 19 -4.103 -2.200 -5.692 1.00 0.00 C ATOM 215 O MET A 19 -4.000 -2.094 -6.897 1.00 0.00 O ATOM 216 CB MET A 19 -2.528 -0.843 -4.262 1.00 0.00 C ATOM 217 CG MET A 19 -2.386 0.151 -5.419 1.00 0.00 C ATOM 218 SD MET A 19 -0.637 0.385 -5.800 1.00 0.00 S ATOM 219 CE MET A 19 -0.517 2.095 -5.225 1.00 0.00 C ATOM 0 H MET A 19 -1.791 -2.756 -6.539 1.00 0.00 H new ATOM 0 HA MET A 19 -3.138 -2.897 -3.959 1.00 0.00 H new ATOM 0 HB2 MET A 19 -3.301 -0.500 -3.574 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.596 -0.888 -3.698 1.00 0.00 H new ATOM 0 HG2 MET A 19 -2.914 -0.219 -6.298 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.842 1.104 -5.151 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.429 2.238 -4.703 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.566 2.770 -6.079 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.342 2.309 -4.546 1.00 0.00 H new ATOM 229 N ALA A 20 -5.258 -2.313 -5.112 1.00 0.00 N ATOM 230 CA ALA A 20 -6.496 -2.315 -5.922 1.00 0.00 C ATOM 231 C ALA A 20 -7.676 -1.858 -5.061 1.00 0.00 C ATOM 232 O ALA A 20 -7.526 -1.583 -3.886 1.00 0.00 O ATOM 233 CB ALA A 20 -6.647 -3.774 -6.348 1.00 0.00 C ATOM 0 H ALA A 20 -5.397 -2.405 -4.106 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.462 -1.640 -6.778 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.543 -3.884 -6.959 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.774 -4.076 -6.927 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.732 -4.405 -5.463 1.00 0.00 H new ATOM 239 N LYS A 21 -8.844 -1.762 -5.630 1.00 0.00 N ATOM 240 CA LYS A 21 -10.018 -1.310 -4.833 1.00 0.00 C ATOM 241 C LYS A 21 -10.916 -2.497 -4.475 1.00 0.00 C ATOM 242 O LYS A 21 -11.271 -3.295 -5.319 1.00 0.00 O ATOM 243 CB LYS A 21 -10.762 -0.334 -5.746 1.00 0.00 C ATOM 244 CG LYS A 21 -10.392 1.101 -5.366 1.00 0.00 C ATOM 245 CD LYS A 21 -8.959 1.396 -5.813 1.00 0.00 C ATOM 246 CE LYS A 21 -8.980 2.058 -7.191 1.00 0.00 C ATOM 247 NZ LYS A 21 -8.867 3.518 -6.915 1.00 0.00 N ATOM 0 H LYS A 21 -9.037 -1.976 -6.609 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.720 -0.848 -3.892 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.503 -0.524 -6.788 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.838 -0.480 -5.653 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.082 1.802 -5.836 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.483 1.238 -4.288 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -8.469 2.050 -5.091 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -8.381 0.473 -5.850 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.154 1.708 -7.811 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.901 1.827 -7.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.874 4.043 -7.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -9.670 3.824 -6.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.978 3.708 -6.410 1.00 0.00 H new ATOM 261 N THR A 22 -11.295 -2.613 -3.229 1.00 0.00 N ATOM 262 CA THR A 22 -12.179 -3.744 -2.823 1.00 0.00 C ATOM 263 C THR A 22 -13.636 -3.290 -2.823 1.00 0.00 C ATOM 264 O THR A 22 -14.464 -3.802 -2.096 1.00 0.00 O ATOM 265 CB THR A 22 -11.742 -4.118 -1.406 1.00 0.00 C ATOM 266 OG1 THR A 22 -10.326 -4.158 -1.340 1.00 0.00 O ATOM 267 CG2 THR A 22 -12.312 -5.489 -1.040 1.00 0.00 C ATOM 0 H THR A 22 -11.031 -1.975 -2.478 1.00 0.00 H new ATOM 0 HA THR A 22 -12.099 -4.590 -3.506 1.00 0.00 H new ATOM 0 HB THR A 22 -12.115 -3.372 -0.704 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.959 -4.246 -2.244 1.00 0.00 H new ATOM 0 HG21 THR A 22 -12.000 -5.755 -0.030 1.00 0.00 H new ATOM 0 HG22 THR A 22 -13.400 -5.455 -1.086 1.00 0.00 H new ATOM 0 HG23 THR A 22 -11.942 -6.236 -1.742 1.00 0.00 H new ATOM 275 N SER A 23 -13.948 -2.326 -3.638 1.00 0.00 N ATOM 276 CA SER A 23 -15.349 -1.804 -3.715 1.00 0.00 C ATOM 277 C SER A 23 -15.406 -0.603 -4.661 1.00 0.00 C ATOM 278 O SER A 23 -16.166 -0.581 -5.607 1.00 0.00 O ATOM 279 CB SER A 23 -15.711 -1.367 -2.290 1.00 0.00 C ATOM 280 OG SER A 23 -16.845 -0.513 -2.332 1.00 0.00 O ATOM 0 H SER A 23 -13.287 -1.867 -4.265 1.00 0.00 H new ATOM 0 HA SER A 23 -16.041 -2.557 -4.093 1.00 0.00 H new ATOM 0 HB2 SER A 23 -15.922 -2.240 -1.673 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.869 -0.849 -1.832 1.00 0.00 H new ATOM 0 HG SER A 23 -17.078 -0.234 -1.422 1.00 0.00 H new ATOM 286 N SER A 24 -14.603 0.398 -4.412 1.00 0.00 N ATOM 287 CA SER A 24 -14.614 1.597 -5.297 1.00 0.00 C ATOM 288 C SER A 24 -13.443 2.529 -4.960 1.00 0.00 C ATOM 289 O SER A 24 -12.822 3.096 -5.837 1.00 0.00 O ATOM 290 CB SER A 24 -15.946 2.288 -5.011 1.00 0.00 C ATOM 291 OG SER A 24 -16.208 3.249 -6.022 1.00 0.00 O ATOM 0 H SER A 24 -13.942 0.436 -3.636 1.00 0.00 H new ATOM 0 HA SER A 24 -14.508 1.329 -6.348 1.00 0.00 H new ATOM 0 HB2 SER A 24 -16.749 1.552 -4.977 1.00 0.00 H new ATOM 0 HB3 SER A 24 -15.915 2.771 -4.034 1.00 0.00 H new ATOM 0 HG SER A 24 -17.063 3.691 -5.839 1.00 0.00 H new ATOM 297 N GLY A 25 -13.143 2.703 -3.700 1.00 0.00 N ATOM 298 CA GLY A 25 -12.019 3.613 -3.328 1.00 0.00 C ATOM 299 C GLY A 25 -11.079 2.938 -2.319 1.00 0.00 C ATOM 300 O GLY A 25 -10.076 3.503 -1.931 1.00 0.00 O ATOM 0 H GLY A 25 -13.623 2.258 -2.917 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.460 3.892 -4.222 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.417 4.533 -2.901 1.00 0.00 H new ATOM 304 N GLN A 26 -11.382 1.742 -1.885 1.00 0.00 N ATOM 305 CA GLN A 26 -10.483 1.067 -0.903 1.00 0.00 C ATOM 306 C GLN A 26 -9.210 0.582 -1.599 1.00 0.00 C ATOM 307 O GLN A 26 -9.046 -0.592 -1.866 1.00 0.00 O ATOM 308 CB GLN A 26 -11.289 -0.120 -0.372 1.00 0.00 C ATOM 309 CG GLN A 26 -12.514 0.392 0.387 1.00 0.00 C ATOM 310 CD GLN A 26 -13.659 -0.612 0.243 1.00 0.00 C ATOM 311 OE1 GLN A 26 -13.430 -1.787 0.033 1.00 0.00 O ATOM 312 NE2 GLN A 26 -14.892 -0.197 0.346 1.00 0.00 N ATOM 0 H GLN A 26 -12.205 1.208 -2.165 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.172 1.737 -0.102 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -11.601 -0.760 -1.198 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.669 -0.729 0.286 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.270 0.533 1.440 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -12.817 1.364 -0.003 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -15.085 0.789 0.522 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -15.662 -0.859 0.250 1.00 0.00 H new ATOM 321 N ARG A 27 -8.306 1.477 -1.897 1.00 0.00 N ATOM 322 CA ARG A 27 -7.044 1.066 -2.579 1.00 0.00 C ATOM 323 C ARG A 27 -6.194 0.193 -1.653 1.00 0.00 C ATOM 324 O ARG A 27 -5.178 0.619 -1.143 1.00 0.00 O ATOM 325 CB ARG A 27 -6.312 2.369 -2.885 1.00 0.00 C ATOM 326 CG ARG A 27 -6.112 3.148 -1.588 1.00 0.00 C ATOM 327 CD ARG A 27 -4.685 3.687 -1.539 1.00 0.00 C ATOM 328 NE ARG A 27 -4.836 5.172 -1.487 1.00 0.00 N ATOM 329 CZ ARG A 27 -5.094 5.864 -2.573 1.00 0.00 C ATOM 330 NH1 ARG A 27 -5.230 5.276 -3.736 1.00 0.00 N ATOM 331 NH2 ARG A 27 -5.219 7.161 -2.492 1.00 0.00 N ATOM 0 H ARG A 27 -8.387 2.474 -1.698 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.242 0.482 -3.478 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.349 2.159 -3.349 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.885 2.964 -3.596 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.826 3.970 -1.530 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.299 2.502 -0.730 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.152 3.313 -0.665 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.116 3.378 -2.416 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.737 5.656 -0.595 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.136 4.263 -3.809 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.430 5.831 -4.568 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.116 7.628 -1.591 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.419 7.707 -3.330 1.00 0.00 H new ATOM 345 N TYR A 28 -6.596 -1.028 -1.440 1.00 0.00 N ATOM 346 CA TYR A 28 -5.800 -1.924 -0.555 1.00 0.00 C ATOM 347 C TYR A 28 -4.540 -2.373 -1.292 1.00 0.00 C ATOM 348 O TYR A 28 -4.596 -2.778 -2.434 1.00 0.00 O ATOM 349 CB TYR A 28 -6.720 -3.107 -0.219 1.00 0.00 C ATOM 350 CG TYR A 28 -6.916 -4.020 -1.413 1.00 0.00 C ATOM 351 CD1 TYR A 28 -7.908 -3.738 -2.363 1.00 0.00 C ATOM 352 CD2 TYR A 28 -6.133 -5.172 -1.551 1.00 0.00 C ATOM 353 CE1 TYR A 28 -8.109 -4.598 -3.447 1.00 0.00 C ATOM 354 CE2 TYR A 28 -6.341 -6.037 -2.632 1.00 0.00 C ATOM 355 CZ TYR A 28 -7.327 -5.749 -3.580 1.00 0.00 C ATOM 356 OH TYR A 28 -7.531 -6.603 -4.646 1.00 0.00 O ATOM 0 H TYR A 28 -7.438 -1.444 -1.838 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.471 -1.430 0.360 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -6.295 -3.675 0.608 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.687 -2.732 0.116 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.519 -2.854 -2.257 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -5.367 -5.394 -0.822 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -8.868 -4.373 -4.181 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.739 -6.928 -2.734 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.073 -6.153 -5.327 1.00 0.00 H new ATOM 366 N PHE A 29 -3.402 -2.277 -0.662 1.00 0.00 N ATOM 367 CA PHE A 29 -2.142 -2.668 -1.351 1.00 0.00 C ATOM 368 C PHE A 29 -1.926 -4.179 -1.315 1.00 0.00 C ATOM 369 O PHE A 29 -1.814 -4.788 -0.269 1.00 0.00 O ATOM 370 CB PHE A 29 -1.027 -1.934 -0.607 1.00 0.00 C ATOM 371 CG PHE A 29 -1.176 -0.453 -0.850 1.00 0.00 C ATOM 372 CD1 PHE A 29 -2.080 0.287 -0.084 1.00 0.00 C ATOM 373 CD2 PHE A 29 -0.428 0.177 -1.854 1.00 0.00 C ATOM 374 CE1 PHE A 29 -2.240 1.654 -0.316 1.00 0.00 C ATOM 375 CE2 PHE A 29 -0.587 1.546 -2.084 1.00 0.00 C ATOM 376 CZ PHE A 29 -1.495 2.285 -1.316 1.00 0.00 C ATOM 0 H PHE A 29 -3.291 -1.946 0.296 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.169 -2.400 -2.407 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -1.080 -2.149 0.460 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.052 -2.277 -0.953 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.656 -0.200 0.689 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.270 -0.394 -2.448 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.940 2.224 0.277 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.009 2.034 -2.855 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.620 3.343 -1.496 1.00 0.00 H new ATOM 386 N LYS A 30 -1.855 -4.774 -2.469 1.00 0.00 N ATOM 387 CA LYS A 30 -1.630 -6.234 -2.568 1.00 0.00 C ATOM 388 C LYS A 30 -0.149 -6.540 -2.386 1.00 0.00 C ATOM 389 O LYS A 30 0.712 -5.835 -2.881 1.00 0.00 O ATOM 390 CB LYS A 30 -2.077 -6.582 -3.981 1.00 0.00 C ATOM 391 CG LYS A 30 -3.584 -6.424 -4.083 1.00 0.00 C ATOM 392 CD LYS A 30 -4.201 -7.719 -4.618 1.00 0.00 C ATOM 393 CE LYS A 30 -5.120 -7.397 -5.799 1.00 0.00 C ATOM 394 NZ LYS A 30 -4.416 -7.947 -6.991 1.00 0.00 N ATOM 0 H LYS A 30 -1.946 -4.297 -3.366 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.168 -6.803 -1.810 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.582 -5.932 -4.702 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.790 -7.605 -4.224 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.002 -6.187 -3.105 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.829 -5.592 -4.744 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.415 -8.406 -4.932 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.765 -8.218 -3.830 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.101 -7.855 -5.673 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.279 -6.323 -5.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.983 -7.766 -7.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.488 -7.488 -7.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.284 -8.972 -6.874 1.00 0.00 H new ATOM 408 N ASN A 31 0.151 -7.581 -1.677 1.00 0.00 N ATOM 409 CA ASN A 31 1.575 -7.941 -1.445 1.00 0.00 C ATOM 410 C ASN A 31 1.935 -9.222 -2.198 1.00 0.00 C ATOM 411 O ASN A 31 1.421 -10.281 -1.903 1.00 0.00 O ATOM 412 CB ASN A 31 1.675 -8.167 0.064 1.00 0.00 C ATOM 413 CG ASN A 31 3.129 -8.014 0.505 1.00 0.00 C ATOM 414 OD1 ASN A 31 3.933 -7.459 -0.212 1.00 0.00 O ATOM 415 ND2 ASN A 31 3.502 -8.488 1.662 1.00 0.00 N ATOM 0 H ASN A 31 -0.530 -8.205 -1.244 1.00 0.00 H new ATOM 0 HA ASN A 31 2.258 -7.168 -1.797 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.046 -7.451 0.593 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.309 -9.162 0.319 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.471 -8.392 1.964 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.824 -8.955 2.264 1.00 0.00 H new ATOM 422 N HIS A 32 2.821 -9.145 -3.154 1.00 0.00 N ATOM 423 CA HIS A 32 3.204 -10.382 -3.892 1.00 0.00 C ATOM 424 C HIS A 32 4.461 -10.973 -3.252 1.00 0.00 C ATOM 425 O HIS A 32 4.672 -12.170 -3.262 1.00 0.00 O ATOM 426 CB HIS A 32 3.454 -9.943 -5.336 1.00 0.00 C ATOM 427 CG HIS A 32 2.231 -9.233 -5.857 1.00 0.00 C ATOM 428 ND1 HIS A 32 1.169 -9.915 -6.433 1.00 0.00 N ATOM 429 CD2 HIS A 32 1.877 -7.904 -5.880 1.00 0.00 C ATOM 430 CE1 HIS A 32 0.236 -9.005 -6.771 1.00 0.00 C ATOM 431 NE2 HIS A 32 0.618 -7.765 -6.458 1.00 0.00 N ATOM 0 H HIS A 32 3.291 -8.290 -3.453 1.00 0.00 H new ATOM 0 HA HIS A 32 2.435 -11.154 -3.860 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.320 -9.283 -5.383 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.679 -10.809 -5.958 1.00 0.00 H new ATOM 0 HD1 HIS A 32 1.106 -10.923 -6.575 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.483 -7.092 -5.507 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.707 -9.249 -7.238 1.00 0.00 H new ATOM 439 N ILE A 33 5.279 -10.144 -2.659 1.00 0.00 N ATOM 440 CA ILE A 33 6.500 -10.671 -1.978 1.00 0.00 C ATOM 441 C ILE A 33 6.060 -11.569 -0.820 1.00 0.00 C ATOM 442 O ILE A 33 6.755 -12.483 -0.424 1.00 0.00 O ATOM 443 CB ILE A 33 7.277 -9.451 -1.447 1.00 0.00 C ATOM 444 CG1 ILE A 33 6.330 -8.471 -0.739 1.00 0.00 C ATOM 445 CG2 ILE A 33 7.981 -8.743 -2.604 1.00 0.00 C ATOM 446 CD1 ILE A 33 7.136 -7.583 0.210 1.00 0.00 C ATOM 0 H ILE A 33 5.157 -9.132 -2.616 1.00 0.00 H new ATOM 0 HA ILE A 33 7.127 -11.254 -2.653 1.00 0.00 H new ATOM 0 HB ILE A 33 8.018 -9.799 -0.728 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.808 -7.858 -1.473 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.570 -9.020 -0.184 1.00 0.00 H new ATOM 0 HG21 ILE A 33 8.529 -7.881 -2.224 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.676 -9.432 -3.083 1.00 0.00 H new ATOM 0 HG23 ILE A 33 7.241 -8.410 -3.331 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.466 -6.886 0.714 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.638 -8.204 0.952 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.880 -7.024 -0.358 1.00 0.00 H new ATOM 458 N ASP A 34 4.896 -11.312 -0.285 1.00 0.00 N ATOM 459 CA ASP A 34 4.380 -12.143 0.841 1.00 0.00 C ATOM 460 C ASP A 34 2.958 -12.644 0.531 1.00 0.00 C ATOM 461 O ASP A 34 2.359 -13.348 1.319 1.00 0.00 O ATOM 462 CB ASP A 34 4.366 -11.207 2.049 1.00 0.00 C ATOM 463 CG ASP A 34 4.801 -11.978 3.296 1.00 0.00 C ATOM 464 OD1 ASP A 34 3.952 -12.602 3.909 1.00 0.00 O ATOM 465 OD2 ASP A 34 5.978 -11.929 3.617 1.00 0.00 O ATOM 0 H ASP A 34 4.277 -10.557 -0.582 1.00 0.00 H new ATOM 0 HA ASP A 34 4.994 -13.026 1.015 1.00 0.00 H new ATOM 0 HB2 ASP A 34 5.036 -10.364 1.877 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.367 -10.796 2.193 1.00 0.00 H new ATOM 470 N GLN A 35 2.415 -12.292 -0.610 1.00 0.00 N ATOM 471 CA GLN A 35 1.039 -12.752 -0.965 1.00 0.00 C ATOM 472 C GLN A 35 0.033 -12.339 0.116 1.00 0.00 C ATOM 473 O GLN A 35 -0.381 -13.142 0.927 1.00 0.00 O ATOM 474 CB GLN A 35 1.136 -14.277 -1.049 1.00 0.00 C ATOM 475 CG GLN A 35 0.161 -14.793 -2.108 1.00 0.00 C ATOM 476 CD GLN A 35 0.901 -14.983 -3.434 1.00 0.00 C ATOM 477 OE1 GLN A 35 0.796 -16.019 -4.060 1.00 0.00 O ATOM 478 NE2 GLN A 35 1.653 -14.018 -3.891 1.00 0.00 N ATOM 0 H GLN A 35 2.868 -11.705 -1.311 1.00 0.00 H new ATOM 0 HA GLN A 35 0.693 -12.311 -1.900 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.154 -14.574 -1.301 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.905 -14.721 -0.080 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.277 -15.738 -1.785 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.660 -14.088 -2.236 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.741 -13.148 -3.366 1.00 0.00 H new ATOM 0 HE22 GLN A 35 2.152 -14.134 -4.773 1.00 0.00 H new ATOM 487 N THR A 36 -0.366 -11.093 0.131 1.00 0.00 N ATOM 488 CA THR A 36 -1.350 -10.635 1.161 1.00 0.00 C ATOM 489 C THR A 36 -1.915 -9.258 0.790 1.00 0.00 C ATOM 490 O THR A 36 -1.192 -8.361 0.407 1.00 0.00 O ATOM 491 CB THR A 36 -0.560 -10.547 2.473 1.00 0.00 C ATOM 492 OG1 THR A 36 0.811 -10.298 2.194 1.00 0.00 O ATOM 493 CG2 THR A 36 -0.697 -11.860 3.245 1.00 0.00 C ATOM 0 H THR A 36 -0.055 -10.374 -0.522 1.00 0.00 H new ATOM 0 HA THR A 36 -2.196 -11.318 1.240 1.00 0.00 H new ATOM 0 HB THR A 36 -0.957 -9.730 3.076 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.311 -10.241 3.035 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.135 -11.795 4.177 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.748 -12.043 3.468 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.306 -12.679 2.642 1.00 0.00 H new ATOM 501 N THR A 37 -3.206 -9.085 0.909 1.00 0.00 N ATOM 502 CA THR A 37 -3.824 -7.767 0.573 1.00 0.00 C ATOM 503 C THR A 37 -4.041 -6.954 1.854 1.00 0.00 C ATOM 504 O THR A 37 -4.554 -7.454 2.836 1.00 0.00 O ATOM 505 CB THR A 37 -5.166 -8.115 -0.081 1.00 0.00 C ATOM 506 OG1 THR A 37 -5.924 -8.925 0.805 1.00 0.00 O ATOM 507 CG2 THR A 37 -4.919 -8.874 -1.385 1.00 0.00 C ATOM 0 H THR A 37 -3.860 -9.801 1.225 1.00 0.00 H new ATOM 0 HA THR A 37 -3.197 -7.166 -0.086 1.00 0.00 H new ATOM 0 HB THR A 37 -5.715 -7.198 -0.297 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.740 -8.658 1.730 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.874 -9.121 -1.849 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.336 -8.251 -2.064 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.370 -9.792 -1.173 1.00 0.00 H new ATOM 515 N THR A 38 -3.648 -5.706 1.860 1.00 0.00 N ATOM 516 CA THR A 38 -3.832 -4.878 3.092 1.00 0.00 C ATOM 517 C THR A 38 -4.401 -3.498 2.742 1.00 0.00 C ATOM 518 O THR A 38 -4.328 -3.051 1.616 1.00 0.00 O ATOM 519 CB THR A 38 -2.428 -4.743 3.688 1.00 0.00 C ATOM 520 OG1 THR A 38 -2.510 -4.068 4.935 1.00 0.00 O ATOM 521 CG2 THR A 38 -1.531 -3.948 2.734 1.00 0.00 C ATOM 0 H THR A 38 -3.211 -5.227 1.073 1.00 0.00 H new ATOM 0 HA THR A 38 -4.535 -5.335 3.789 1.00 0.00 H new ATOM 0 HB THR A 38 -2.002 -5.735 3.835 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.789 -4.377 5.522 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.534 -3.856 3.164 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.467 -4.467 1.778 1.00 0.00 H new ATOM 0 HG23 THR A 38 -1.953 -2.955 2.580 1.00 0.00 H new ATOM 529 N TRP A 39 -4.962 -2.818 3.708 1.00 0.00 N ATOM 530 CA TRP A 39 -5.526 -1.467 3.443 1.00 0.00 C ATOM 531 C TRP A 39 -4.421 -0.414 3.527 1.00 0.00 C ATOM 532 O TRP A 39 -4.217 0.363 2.615 1.00 0.00 O ATOM 533 CB TRP A 39 -6.561 -1.237 4.547 1.00 0.00 C ATOM 534 CG TRP A 39 -7.558 -2.351 4.558 1.00 0.00 C ATOM 535 CD1 TRP A 39 -7.395 -3.535 5.194 1.00 0.00 C ATOM 536 CD2 TRP A 39 -8.868 -2.405 3.923 1.00 0.00 C ATOM 537 NE1 TRP A 39 -8.522 -4.310 4.989 1.00 0.00 N ATOM 538 CE2 TRP A 39 -9.458 -3.659 4.212 1.00 0.00 C ATOM 539 CE3 TRP A 39 -9.596 -1.498 3.132 1.00 0.00 C ATOM 540 CZ2 TRP A 39 -10.723 -3.999 3.735 1.00 0.00 C ATOM 541 CZ3 TRP A 39 -10.870 -1.840 2.648 1.00 0.00 C ATOM 542 CH2 TRP A 39 -11.431 -3.088 2.950 1.00 0.00 C ATOM 0 H TRP A 39 -5.053 -3.143 4.670 1.00 0.00 H new ATOM 0 HA TRP A 39 -5.969 -1.395 2.450 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -6.064 -1.174 5.515 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -7.069 -0.286 4.387 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -6.527 -3.826 5.767 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -8.646 -5.249 5.367 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -9.173 -0.533 2.895 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -11.152 -4.961 3.971 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -11.420 -1.137 2.040 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -12.411 -3.345 2.575 1.00 0.00 H new ATOM 553 N GLN A 40 -3.703 -0.383 4.619 1.00 0.00 N ATOM 554 CA GLN A 40 -2.608 0.620 4.770 1.00 0.00 C ATOM 555 C GLN A 40 -1.697 0.596 3.539 1.00 0.00 C ATOM 556 O GLN A 40 -1.765 -0.302 2.724 1.00 0.00 O ATOM 557 CB GLN A 40 -1.838 0.180 6.015 1.00 0.00 C ATOM 558 CG GLN A 40 -1.369 -1.267 5.840 1.00 0.00 C ATOM 559 CD GLN A 40 -1.869 -2.110 7.014 1.00 0.00 C ATOM 560 OE1 GLN A 40 -2.973 -2.618 6.986 1.00 0.00 O ATOM 561 NE2 GLN A 40 -1.099 -2.283 8.053 1.00 0.00 N ATOM 0 H GLN A 40 -3.828 -1.010 5.414 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.988 1.637 4.864 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.981 0.834 6.176 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -2.473 0.264 6.897 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -1.746 -1.672 4.901 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -0.281 -1.304 5.789 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -0.172 -1.857 8.078 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -1.424 -2.844 8.841 1.00 0.00 H new ATOM 570 N ASP A 41 -0.847 1.575 3.395 1.00 0.00 N ATOM 571 CA ASP A 41 0.055 1.597 2.211 1.00 0.00 C ATOM 572 C ASP A 41 1.472 1.158 2.607 1.00 0.00 C ATOM 573 O ASP A 41 1.974 1.562 3.637 1.00 0.00 O ATOM 574 CB ASP A 41 0.048 3.051 1.732 1.00 0.00 C ATOM 575 CG ASP A 41 0.709 3.950 2.779 1.00 0.00 C ATOM 576 OD1 ASP A 41 0.415 3.780 3.950 1.00 0.00 O ATOM 577 OD2 ASP A 41 1.501 4.790 2.389 1.00 0.00 O ATOM 0 H ASP A 41 -0.739 2.356 4.042 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.275 0.912 1.430 1.00 0.00 H new ATOM 0 HB2 ASP A 41 0.579 3.133 0.783 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -0.976 3.379 1.554 1.00 0.00 H new ATOM 582 N PRO A 42 2.076 0.344 1.776 1.00 0.00 N ATOM 583 CA PRO A 42 3.446 -0.137 2.061 1.00 0.00 C ATOM 584 C PRO A 42 4.453 0.991 1.828 1.00 0.00 C ATOM 585 O PRO A 42 5.288 0.919 0.954 1.00 0.00 O ATOM 586 CB PRO A 42 3.648 -1.271 1.063 1.00 0.00 C ATOM 587 CG PRO A 42 2.719 -0.962 -0.067 1.00 0.00 C ATOM 588 CD PRO A 42 1.555 -0.199 0.511 1.00 0.00 C ATOM 0 HA PRO A 42 3.585 -0.465 3.091 1.00 0.00 H new ATOM 0 HB2 PRO A 42 4.682 -1.317 0.722 1.00 0.00 H new ATOM 0 HB3 PRO A 42 3.417 -2.237 1.511 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.225 -0.372 -0.831 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.378 -1.879 -0.547 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.227 0.596 -0.159 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.696 -0.849 0.679 1.00 0.00 H new ATOM 596 N ARG A 43 4.375 2.042 2.599 1.00 0.00 N ATOM 597 CA ARG A 43 5.326 3.176 2.407 1.00 0.00 C ATOM 598 C ARG A 43 5.091 4.266 3.460 1.00 0.00 C ATOM 599 O ARG A 43 6.022 4.771 4.057 1.00 0.00 O ATOM 600 CB ARG A 43 5.048 3.717 0.998 1.00 0.00 C ATOM 601 CG ARG A 43 3.550 4.000 0.817 1.00 0.00 C ATOM 602 CD ARG A 43 3.145 3.708 -0.630 1.00 0.00 C ATOM 603 NE ARG A 43 2.215 4.816 -0.996 1.00 0.00 N ATOM 604 CZ ARG A 43 1.532 4.781 -2.116 1.00 0.00 C ATOM 605 NH1 ARG A 43 1.646 3.773 -2.947 1.00 0.00 N ATOM 606 NH2 ARG A 43 0.726 5.765 -2.409 1.00 0.00 N ATOM 0 H ARG A 43 3.697 2.165 3.351 1.00 0.00 H new ATOM 0 HA ARG A 43 6.361 2.853 2.517 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.619 4.631 0.834 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.380 2.995 0.252 1.00 0.00 H new ATOM 0 HG2 ARG A 43 2.967 3.382 1.500 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.333 5.039 1.064 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.014 3.687 -1.288 1.00 0.00 H new ATOM 0 HD3 ARG A 43 2.657 2.737 -0.716 1.00 0.00 H new ATOM 0 HE ARG A 43 2.109 5.612 -0.367 1.00 0.00 H new ATOM 0 HH11 ARG A 43 2.273 2.999 -2.727 1.00 0.00 H new ATOM 0 HH12 ARG A 43 1.107 3.763 -3.813 1.00 0.00 H new ATOM 0 HH21 ARG A 43 0.631 6.554 -1.769 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.192 5.745 -3.278 1.00 0.00 H new ATOM 620 N LYS A 44 3.862 4.635 3.695 1.00 0.00 N ATOM 621 CA LYS A 44 3.586 5.694 4.710 1.00 0.00 C ATOM 622 C LYS A 44 3.067 5.066 6.005 1.00 0.00 C ATOM 623 O LYS A 44 3.267 5.589 7.084 1.00 0.00 O ATOM 624 CB LYS A 44 2.516 6.585 4.079 1.00 0.00 C ATOM 625 CG LYS A 44 2.466 7.923 4.821 1.00 0.00 C ATOM 626 CD LYS A 44 3.208 8.985 4.007 1.00 0.00 C ATOM 627 CE LYS A 44 2.665 10.371 4.363 1.00 0.00 C ATOM 628 NZ LYS A 44 3.079 10.592 5.777 1.00 0.00 N ATOM 0 H LYS A 44 3.039 4.251 3.231 1.00 0.00 H new ATOM 0 HA LYS A 44 4.482 6.258 4.969 1.00 0.00 H new ATOM 0 HB2 LYS A 44 2.739 6.749 3.025 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.544 6.094 4.126 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.431 8.226 4.977 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.920 7.822 5.807 1.00 0.00 H new ATOM 0 HD2 LYS A 44 4.277 8.937 4.215 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.082 8.796 2.941 1.00 0.00 H new ATOM 0 HE2 LYS A 44 3.077 11.137 3.706 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.581 10.410 4.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.039 11.608 5.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.437 10.076 6.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 4.051 10.247 5.912 1.00 0.00 H new ATOM 642 N ALA A 45 2.401 3.948 5.909 1.00 0.00 N ATOM 643 CA ALA A 45 1.870 3.289 7.136 1.00 0.00 C ATOM 644 C ALA A 45 2.864 2.244 7.649 1.00 0.00 C ATOM 645 O ALA A 45 2.629 1.055 7.563 1.00 0.00 O ATOM 646 CB ALA A 45 0.568 2.620 6.693 1.00 0.00 C ATOM 0 H ALA A 45 2.202 3.462 5.034 1.00 0.00 H new ATOM 0 HA ALA A 45 1.709 3.997 7.949 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.113 2.111 7.543 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.119 3.376 6.313 1.00 0.00 H new ATOM 0 HB3 ALA A 45 0.780 1.895 5.907 1.00 0.00 H new ATOM 652 N MET A 46 3.972 2.679 8.185 1.00 0.00 N ATOM 653 CA MET A 46 4.978 1.710 8.706 1.00 0.00 C ATOM 654 C MET A 46 5.316 2.033 10.164 1.00 0.00 C ATOM 655 O MET A 46 5.496 1.150 10.979 1.00 0.00 O ATOM 656 CB MET A 46 6.208 1.900 7.816 1.00 0.00 C ATOM 657 CG MET A 46 6.666 0.542 7.282 1.00 0.00 C ATOM 658 SD MET A 46 7.665 -0.294 8.539 1.00 0.00 S ATOM 659 CE MET A 46 9.172 0.682 8.317 1.00 0.00 C ATOM 0 H MET A 46 4.224 3.662 8.285 1.00 0.00 H new ATOM 0 HA MET A 46 4.613 0.683 8.684 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.971 2.567 6.987 1.00 0.00 H new ATOM 0 HB3 MET A 46 7.012 2.369 8.383 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.802 -0.069 7.023 1.00 0.00 H new ATOM 0 HG3 MET A 46 7.247 0.675 6.369 1.00 0.00 H new ATOM 0 HE1 MET A 46 9.983 0.030 7.993 1.00 0.00 H new ATOM 0 HE2 MET A 46 9.000 1.450 7.563 1.00 0.00 H new ATOM 0 HE3 MET A 46 9.441 1.155 9.261 1.00 0.00 H new ATOM 669 N LEU A 47 5.402 3.291 10.497 1.00 0.00 N ATOM 670 CA LEU A 47 5.728 3.671 11.902 1.00 0.00 C ATOM 671 C LEU A 47 4.511 4.305 12.572 1.00 0.00 C ATOM 672 O LEU A 47 3.940 3.762 13.497 1.00 0.00 O ATOM 673 CB LEU A 47 6.865 4.686 11.785 1.00 0.00 C ATOM 674 CG LEU A 47 8.190 3.947 11.585 1.00 0.00 C ATOM 675 CD1 LEU A 47 9.324 4.963 11.444 1.00 0.00 C ATOM 676 CD2 LEU A 47 8.459 3.048 12.794 1.00 0.00 C ATOM 0 H LEU A 47 5.261 4.073 9.858 1.00 0.00 H new ATOM 0 HA LEU A 47 6.012 2.810 12.507 1.00 0.00 H new ATOM 0 HB2 LEU A 47 6.681 5.359 10.947 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.911 5.301 12.684 1.00 0.00 H new ATOM 0 HG LEU A 47 8.134 3.337 10.683 1.00 0.00 H new ATOM 0 HD11 LEU A 47 10.268 4.437 11.302 1.00 0.00 H new ATOM 0 HD12 LEU A 47 9.133 5.605 10.584 1.00 0.00 H new ATOM 0 HD13 LEU A 47 9.381 5.572 12.346 1.00 0.00 H new ATOM 0 HD21 LEU A 47 9.403 2.521 12.653 1.00 0.00 H new ATOM 0 HD22 LEU A 47 8.515 3.658 13.696 1.00 0.00 H new ATOM 0 HD23 LEU A 47 7.651 2.324 12.896 1.00 0.00 H new ATOM 688 N SER A 48 4.114 5.451 12.108 1.00 0.00 N ATOM 689 CA SER A 48 2.933 6.139 12.705 1.00 0.00 C ATOM 690 C SER A 48 3.124 6.304 14.215 1.00 0.00 C ATOM 691 O SER A 48 2.912 5.386 14.981 1.00 0.00 O ATOM 692 CB SER A 48 1.745 5.221 12.410 1.00 0.00 C ATOM 693 OG SER A 48 1.703 4.934 11.021 1.00 0.00 O ATOM 0 H SER A 48 4.557 5.948 11.335 1.00 0.00 H new ATOM 0 HA SER A 48 2.786 7.137 12.293 1.00 0.00 H new ATOM 0 HB2 SER A 48 1.835 4.297 12.981 1.00 0.00 H new ATOM 0 HB3 SER A 48 0.816 5.699 12.722 1.00 0.00 H new ATOM 0 HG SER A 48 0.943 4.345 10.832 1.00 0.00 H new ATOM 699 N GLN A 49 3.524 7.469 14.647 1.00 0.00 N ATOM 700 CA GLN A 49 3.729 7.694 16.107 1.00 0.00 C ATOM 701 C GLN A 49 2.410 8.099 16.771 1.00 0.00 C ATOM 702 O GLN A 49 1.897 9.177 16.547 1.00 0.00 O ATOM 703 CB GLN A 49 4.744 8.833 16.193 1.00 0.00 C ATOM 704 CG GLN A 49 5.196 9.007 17.643 1.00 0.00 C ATOM 705 CD GLN A 49 6.015 10.293 17.772 1.00 0.00 C ATOM 706 OE1 GLN A 49 6.669 10.706 16.835 1.00 0.00 O ATOM 707 NE2 GLN A 49 6.008 10.947 18.901 1.00 0.00 N ATOM 0 H GLN A 49 3.718 8.275 14.052 1.00 0.00 H new ATOM 0 HA GLN A 49 4.078 6.797 16.618 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.603 8.618 15.557 1.00 0.00 H new ATOM 0 HB3 GLN A 49 4.300 9.758 15.826 1.00 0.00 H new ATOM 0 HG2 GLN A 49 4.329 9.048 18.303 1.00 0.00 H new ATOM 0 HG3 GLN A 49 5.794 8.150 17.954 1.00 0.00 H new ATOM 0 HE21 GLN A 49 5.459 10.600 19.688 1.00 0.00 H new ATOM 0 HE22 GLN A 49 6.551 11.805 18.997 1.00 0.00 H new ATOM 716 N MET A 50 1.858 7.243 17.587 1.00 0.00 N ATOM 717 CA MET A 50 0.572 7.580 18.264 1.00 0.00 C ATOM 718 C MET A 50 0.825 7.923 19.734 1.00 0.00 C ATOM 719 O MET A 50 1.708 7.320 20.320 1.00 0.00 O ATOM 720 CB MET A 50 -0.280 6.316 18.146 1.00 0.00 C ATOM 721 CG MET A 50 -0.498 5.983 16.669 1.00 0.00 C ATOM 722 SD MET A 50 -1.948 6.875 16.056 1.00 0.00 S ATOM 723 CE MET A 50 -1.067 8.016 14.962 1.00 0.00 C ATOM 724 OXT MET A 50 0.129 8.783 20.249 1.00 0.00 O ATOM 0 H MET A 50 2.241 6.325 17.814 1.00 0.00 H new ATOM 0 HA MET A 50 0.082 8.444 17.816 1.00 0.00 H new ATOM 0 HB2 MET A 50 0.213 5.484 18.648 1.00 0.00 H new ATOM 0 HB3 MET A 50 -1.239 6.464 18.642 1.00 0.00 H new ATOM 0 HG2 MET A 50 0.383 6.258 16.089 1.00 0.00 H new ATOM 0 HG3 MET A 50 -0.639 4.909 16.544 1.00 0.00 H new ATOM 0 HE1 MET A 50 -1.787 8.589 14.378 1.00 0.00 H new ATOM 0 HE2 MET A 50 -0.460 8.697 15.559 1.00 0.00 H new ATOM 0 HE3 MET A 50 -0.422 7.450 14.289 1.00 0.00 H new TER 734 MET A 50 ATOM 735 N GLY P 51 -13.120 -2.649 10.116 1.00 0.00 N ATOM 736 CA GLY P 51 -14.420 -3.370 10.225 1.00 0.00 C ATOM 737 C GLY P 51 -14.416 -4.576 9.283 1.00 0.00 C ATOM 738 O GLY P 51 -14.160 -5.692 9.688 1.00 0.00 O ATOM 0 HA2 GLY P 51 -14.581 -3.698 11.252 1.00 0.00 H new ATOM 0 HA3 GLY P 51 -15.242 -2.700 9.972 1.00 0.00 H new ATOM 744 N THR P 52 -14.698 -4.360 8.027 1.00 0.00 N ATOM 745 CA THR P 52 -14.710 -5.496 7.060 1.00 0.00 C ATOM 746 C THR P 52 -13.274 -5.897 6.696 1.00 0.00 C ATOM 747 O THR P 52 -12.405 -5.054 6.606 1.00 0.00 O ATOM 748 CB THR P 52 -15.447 -4.961 5.830 1.00 0.00 C ATOM 749 OG1 THR P 52 -16.787 -4.649 6.182 1.00 0.00 O ATOM 750 CG2 THR P 52 -15.439 -6.020 4.728 1.00 0.00 C ATOM 0 H THR P 52 -14.920 -3.448 7.629 1.00 0.00 H new ATOM 0 HA THR P 52 -15.193 -6.383 7.470 1.00 0.00 H new ATOM 0 HB THR P 52 -14.948 -4.062 5.469 1.00 0.00 H new ATOM 0 HG1 THR P 52 -17.260 -4.305 5.396 1.00 0.00 H new ATOM 0 HG21 THR P 52 -15.964 -5.638 3.853 1.00 0.00 H new ATOM 0 HG22 THR P 52 -14.410 -6.257 4.459 1.00 0.00 H new ATOM 0 HG23 THR P 52 -15.937 -6.921 5.086 1.00 0.00 H new ATOM 758 N PRO P 53 -13.069 -7.178 6.498 1.00 0.00 N ATOM 759 CA PRO P 53 -11.720 -7.679 6.141 1.00 0.00 C ATOM 760 C PRO P 53 -11.371 -7.296 4.696 1.00 0.00 C ATOM 761 O PRO P 53 -12.240 -6.931 3.929 1.00 0.00 O ATOM 762 CB PRO P 53 -11.846 -9.192 6.286 1.00 0.00 C ATOM 763 CG PRO P 53 -13.303 -9.477 6.100 1.00 0.00 C ATOM 764 CD PRO P 53 -14.056 -8.266 6.584 1.00 0.00 C ATOM 0 HA PRO P 53 -10.930 -7.261 6.766 1.00 0.00 H new ATOM 0 HB2 PRO P 53 -11.244 -9.712 5.541 1.00 0.00 H new ATOM 0 HB3 PRO P 53 -11.500 -9.525 7.264 1.00 0.00 H new ATOM 0 HG2 PRO P 53 -13.526 -9.676 5.052 1.00 0.00 H new ATOM 0 HG3 PRO P 53 -13.597 -10.363 6.662 1.00 0.00 H new ATOM 0 HD2 PRO P 53 -14.929 -8.064 5.963 1.00 0.00 H new ATOM 0 HD3 PRO P 53 -14.415 -8.400 7.604 1.00 0.00 H new ATOM 772 N PRO P 54 -10.104 -7.391 4.369 1.00 0.00 N ATOM 773 CA PRO P 54 -9.650 -7.048 2.997 1.00 0.00 C ATOM 774 C PRO P 54 -10.149 -8.085 1.982 1.00 0.00 C ATOM 775 O PRO P 54 -10.716 -9.093 2.357 1.00 0.00 O ATOM 776 CB PRO P 54 -8.126 -7.081 3.104 1.00 0.00 C ATOM 777 CG PRO P 54 -7.845 -7.988 4.258 1.00 0.00 C ATOM 778 CD PRO P 54 -8.987 -7.821 5.225 1.00 0.00 C ATOM 0 HA PRO P 54 -10.030 -6.086 2.653 1.00 0.00 H new ATOM 0 HB2 PRO P 54 -7.673 -7.456 2.186 1.00 0.00 H new ATOM 0 HB3 PRO P 54 -7.720 -6.084 3.276 1.00 0.00 H new ATOM 0 HG2 PRO P 54 -7.766 -9.023 3.927 1.00 0.00 H new ATOM 0 HG3 PRO P 54 -6.897 -7.731 4.730 1.00 0.00 H new ATOM 0 HD2 PRO P 54 -9.214 -8.753 5.742 1.00 0.00 H new ATOM 0 HD3 PRO P 54 -8.759 -7.079 5.990 1.00 0.00 H new ATOM 786 N PRO P 55 -9.926 -7.799 0.721 1.00 0.00 N ATOM 787 CA PRO P 55 -10.364 -8.721 -0.357 1.00 0.00 C ATOM 788 C PRO P 55 -9.491 -9.982 -0.379 1.00 0.00 C ATOM 789 O PRO P 55 -8.403 -9.986 0.163 1.00 0.00 O ATOM 790 CB PRO P 55 -10.166 -7.903 -1.632 1.00 0.00 C ATOM 791 CG PRO P 55 -9.118 -6.898 -1.289 1.00 0.00 C ATOM 792 CD PRO P 55 -9.251 -6.608 0.182 1.00 0.00 C ATOM 0 HA PRO P 55 -11.390 -9.066 -0.230 1.00 0.00 H new ATOM 0 HB2 PRO P 55 -9.849 -8.536 -2.461 1.00 0.00 H new ATOM 0 HB3 PRO P 55 -11.093 -7.418 -1.937 1.00 0.00 H new ATOM 0 HG2 PRO P 55 -8.124 -7.284 -1.518 1.00 0.00 H new ATOM 0 HG3 PRO P 55 -9.250 -5.988 -1.875 1.00 0.00 H new ATOM 0 HD2 PRO P 55 -8.278 -6.456 0.648 1.00 0.00 H new ATOM 0 HD3 PRO P 55 -9.834 -5.704 0.359 1.00 0.00 H new ATOM 800 N PRO P 56 -9.992 -11.015 -1.013 1.00 0.00 N ATOM 801 CA PRO P 56 -9.231 -12.285 -1.104 1.00 0.00 C ATOM 802 C PRO P 56 -8.043 -12.110 -2.050 1.00 0.00 C ATOM 803 O PRO P 56 -8.208 -11.922 -3.240 1.00 0.00 O ATOM 804 CB PRO P 56 -10.245 -13.274 -1.672 1.00 0.00 C ATOM 805 CG PRO P 56 -11.236 -12.429 -2.407 1.00 0.00 C ATOM 806 CD PRO P 56 -11.292 -11.103 -1.696 1.00 0.00 C ATOM 0 HA PRO P 56 -8.820 -12.616 -0.150 1.00 0.00 H new ATOM 0 HB2 PRO P 56 -9.766 -13.992 -2.338 1.00 0.00 H new ATOM 0 HB3 PRO P 56 -10.725 -13.847 -0.879 1.00 0.00 H new ATOM 0 HG2 PRO P 56 -10.936 -12.297 -3.447 1.00 0.00 H new ATOM 0 HG3 PRO P 56 -12.217 -12.904 -2.416 1.00 0.00 H new ATOM 0 HD2 PRO P 56 -11.432 -10.279 -2.396 1.00 0.00 H new ATOM 0 HD3 PRO P 56 -12.119 -11.064 -0.988 1.00 0.00 H new ATOM 814 N TYR P 57 -6.847 -12.157 -1.533 1.00 0.00 N ATOM 815 CA TYR P 57 -5.650 -11.979 -2.406 1.00 0.00 C ATOM 816 C TYR P 57 -5.720 -12.908 -3.620 1.00 0.00 C ATOM 817 O TYR P 57 -6.358 -13.943 -3.592 1.00 0.00 O ATOM 818 CB TYR P 57 -4.452 -12.339 -1.529 1.00 0.00 C ATOM 819 CG TYR P 57 -3.186 -12.022 -2.283 1.00 0.00 C ATOM 820 CD1 TYR P 57 -2.713 -12.908 -3.257 1.00 0.00 C ATOM 821 CD2 TYR P 57 -2.490 -10.836 -2.018 1.00 0.00 C ATOM 822 CE1 TYR P 57 -1.545 -12.609 -3.966 1.00 0.00 C ATOM 823 CE2 TYR P 57 -1.321 -10.539 -2.726 1.00 0.00 C ATOM 824 CZ TYR P 57 -0.849 -11.424 -3.701 1.00 0.00 C ATOM 825 OH TYR P 57 0.300 -11.130 -4.401 1.00 0.00 O ATOM 0 H TYR P 57 -6.645 -12.311 -0.545 1.00 0.00 H new ATOM 0 HA TYR P 57 -5.583 -10.962 -2.793 1.00 0.00 H new ATOM 0 HB2 TYR P 57 -4.486 -11.778 -0.595 1.00 0.00 H new ATOM 0 HB3 TYR P 57 -4.480 -13.397 -1.267 1.00 0.00 H new ATOM 0 HD1 TYR P 57 -3.250 -13.823 -3.461 1.00 0.00 H new ATOM 0 HD2 TYR P 57 -2.856 -10.151 -1.267 1.00 0.00 H new ATOM 0 HE1 TYR P 57 -1.180 -13.293 -4.718 1.00 0.00 H new ATOM 0 HE2 TYR P 57 -0.782 -9.626 -2.520 1.00 0.00 H new ATOM 0 HH TYR P 57 0.064 -10.766 -5.280 1.00 0.00 H new ATOM 835 N THR P 58 -5.064 -12.543 -4.688 1.00 0.00 N ATOM 836 CA THR P 58 -5.083 -13.397 -5.910 1.00 0.00 C ATOM 837 C THR P 58 -3.900 -13.039 -6.815 1.00 0.00 C ATOM 838 O THR P 58 -2.851 -12.638 -6.349 1.00 0.00 O ATOM 839 CB THR P 58 -6.409 -13.071 -6.600 1.00 0.00 C ATOM 840 OG1 THR P 58 -6.495 -13.791 -7.822 1.00 0.00 O ATOM 841 CG2 THR P 58 -6.485 -11.570 -6.882 1.00 0.00 C ATOM 0 H THR P 58 -4.514 -11.688 -4.767 1.00 0.00 H new ATOM 0 HA THR P 58 -4.998 -14.459 -5.679 1.00 0.00 H new ATOM 0 HB THR P 58 -7.236 -13.357 -5.951 1.00 0.00 H new ATOM 0 HG1 THR P 58 -6.709 -13.173 -8.552 1.00 0.00 H new ATOM 0 HG21 THR P 58 -7.430 -11.340 -7.374 1.00 0.00 H new ATOM 0 HG22 THR P 58 -6.421 -11.020 -5.943 1.00 0.00 H new ATOM 0 HG23 THR P 58 -5.659 -11.279 -7.530 1.00 0.00 H new ATOM 849 N VAL P 59 -4.058 -13.175 -8.103 1.00 0.00 N ATOM 850 CA VAL P 59 -2.939 -12.838 -9.030 1.00 0.00 C ATOM 851 C VAL P 59 -3.479 -12.581 -10.438 1.00 0.00 C ATOM 852 O VAL P 59 -3.930 -13.483 -11.116 1.00 0.00 O ATOM 853 CB VAL P 59 -2.031 -14.068 -9.017 1.00 0.00 C ATOM 854 CG1 VAL P 59 -2.823 -15.291 -9.483 1.00 0.00 C ATOM 855 CG2 VAL P 59 -0.846 -13.838 -9.958 1.00 0.00 C ATOM 0 H VAL P 59 -4.912 -13.504 -8.554 1.00 0.00 H new ATOM 0 HA VAL P 59 -2.407 -11.937 -8.726 1.00 0.00 H new ATOM 0 HB VAL P 59 -1.663 -14.237 -8.005 1.00 0.00 H new ATOM 0 HG11 VAL P 59 -2.176 -16.168 -9.474 1.00 0.00 H new ATOM 0 HG12 VAL P 59 -3.667 -15.455 -8.813 1.00 0.00 H new ATOM 0 HG13 VAL P 59 -3.191 -15.122 -10.495 1.00 0.00 H new ATOM 0 HG21 VAL P 59 -0.199 -14.715 -9.949 1.00 0.00 H new ATOM 0 HG22 VAL P 59 -1.213 -13.668 -10.970 1.00 0.00 H new ATOM 0 HG23 VAL P 59 -0.281 -12.967 -9.626 1.00 0.00 H new ATOM 865 N GLY P 60 -3.436 -11.355 -10.886 1.00 0.00 N ATOM 866 CA GLY P 60 -3.947 -11.042 -12.250 1.00 0.00 C ATOM 867 C GLY P 60 -4.325 -9.562 -12.325 1.00 0.00 C ATOM 868 O GLY P 60 -4.394 -9.043 -13.428 1.00 0.00 O ATOM 869 OXT GLY P 60 -4.539 -8.971 -11.280 1.00 0.00 O ATOM 0 H GLY P 60 -3.069 -10.558 -10.366 1.00 0.00 H new ATOM 0 HA2 GLY P 60 -3.187 -11.273 -12.997 1.00 0.00 H new ATOM 0 HA3 GLY P 60 -4.815 -11.662 -12.476 1.00 0.00 H new TER 873 GLY P 60